Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correctionChemical thermodynamicsChemical bondsGradient approximationsInformation and communication theoryPrevious work by the author on diatomic molecules and by others on polyatomic systems has revealed that...
Density-Functional Thermochemistry: II. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction In an earlier paper [A. D. Becke, J. Chem. Phys.96, 2155 (1992)], Kohn–Sham density‐functional calculations of the total atomization energies of the 55 m... Becke,Axel D. -...
Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia–silica systemApplication, Theoretical or Mathematical/ chromium compoundsdensity functional theorydissociationgasessilicon compounds...
Zhao Y, Truhlar DG (2008) The m06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four m06-class functionals and 12 other functionals. Theoret Chem Ac...
The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile, recently silicene nanostructures have attracted much attention
Density-functional Thermochemistry. III. The Role of Exact Exchange 10.1063/1.464913 View in Scopus Google Scholar Beesoon and Martin, 2015 S. Beesoon, J.W. Martin Isomer-Specific Binding Affinity of Perfluorooctanesulfonate (PFOS) and Perfluorooctanoate (PFOA) to Serum Proteins ...
Density functional theory study on the mechanism and thermochemistry of olefins addition to nickel dithiolenes 作者:Sun, Li-Li*; Zhang, Sheng-Fei; Han Qing-Zhen; Zhao Yue-Hong; Hao, Wen 来源:Molecular Simulation, 2011, 37(10): 813-823. ...
Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other function. Theor Chem Acc 12...
Becke, A.D.: Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652 (1993) Article ADS Google Scholar Lee, C., Yang, W., Parr, R.G.: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. ...
Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other function. Theor Chem Acc 12...